5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

C8H9ClF3N3O — CID 136976590

IUPAC5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCC(F)(F)F)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c9-5-6(14-4-15-7(5)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyGTDSGPYPWZLIDI-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.18
Rot. Bonds4

About 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136976590) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID136976590
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCC(F)(F)F)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c9-5-6(14-4-15-7(5)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16)
InChIKeyGTDSGPYPWZLIDI-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737828
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957051
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971131

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 136976590) is 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is GTDSGPYPWZLIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c9-5-6(14-4-15-7(5)16)13-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 255.63 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).